Cyhalothrin_gamma_CONF111_gas

Title:	Cyhalothrin_gamma_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456093
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_gamma_CONF111_gas
Cl	-2.475095	2.381998	2.360587
F	-1.965311	-0.325950	-0.374014
F	-3.705504	0.121887	0.812206
F	-1.897940	-0.534137	1.769063
O	1.574446	2.030802	-0.136677
O	2.905561	3.701640	0.529147
O	0.696223	-3.143758	-1.351856
N	3.771764	1.176832	-2.507019
C	-0.200270	4.402844	-1.102583
C	-0.818243	3.685870	0.060274
C	0.622808	4.171899	0.145817
C	0.114326	3.674796	-2.386964
C	-0.647695	5.827444	-1.332313
C	-1.198231	2.269195	-0.007105
C	1.822532	3.308186	0.201494
C	-1.931187	1.640761	0.902523
C	2.667209	1.116651	-0.137536
C	-2.374557	0.216489	0.776119
C	2.127552	-0.239756	0.232206
C	3.294681	1.146701	-1.462634
C	1.644769	-1.112406	-0.727993
C	2.067487	-0.576801	1.579674
C	1.110756	-2.338156	-0.344003
C	1.531447	-1.796376	1.950844
C	1.055505	-2.686519	0.999856
C	-0.051381	-4.258085	-1.073624
C	0.499300	-5.501605	-1.335973
C	-1.345820	-4.139176	-0.586549
C	-0.258595	-6.641817	-1.111333
C	-2.089521	-5.286122	-0.358319
C	-1.550105	-6.538699	-0.617739
H	-1.484937	4.282477	0.673614
H	0.767629	5.051542	0.761927
H	0.459151	2.652934	-2.254780
H	-0.772563	3.644482	-3.021783
H	0.893720	4.204761	-2.935710
H	-1.544495	5.850483	-1.953418
H	-0.880521	6.339091	-0.397916
H	0.127779	6.401341	-1.841208
H	-0.906028	1.698747	-0.876940
H	3.420364	1.429695	0.590916
H	1.691407	-0.869066	-1.782718
H	2.438727	0.107124	2.332232
H	1.487674	-2.068954	2.996531
H	0.653250	-3.640980	1.310657
H	1.508590	-5.570566	-1.720011
H	-1.765529	-3.159982	-0.394250
H	0.167133	-7.614270	-1.320132
H	-3.099655	-5.198186	0.018756
H	-2.137030	-7.429827	-0.441077

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.723722
F2	C18	1.335862
F3	C18	1.334793
F4	C18	1.332869
O5	C15	1.344476
O5	C17	1.424712
O6	C15	1.197963
O7	C23	1.355212
O7	C26	1.370419
N8	C20	1.148589
C9	C12	1.509523
C9	C13	1.510778
C9	C10	1.499393
C9	C11	1.513042
C10	C14	1.468298
C10	H32	1.084715
C10	C11	1.523210
C11	C15	1.479337
C11	H33	1.083668
C12	H35	1.091094
C12	H36	1.090615
C12	H34	1.086544
C13	H37	1.091124
C13	H39	1.090730
C13	H38	1.090453
C14	C16	1.326490
C14	H40	1.080466
C16	C18	1.497032
C17	C20	1.466461
C17	H41	1.093564
C17	C19	1.505915
C19	C22	1.390280
C19	C21	1.384406
C21	H42	1.083436
C21	C23	1.391072
C22	H43	1.082551
C22	C24	1.382921
C23	C25	1.389376
C24	H44	1.081516
C24	C25	1.386814
C25	H45	1.081389
C26	C28	1.388148
C26	C27	1.385070
C27	H46	1.082085
C27	C29	1.387426
C28	H47	1.082569
C28	C30	1.385881
C29	H48	1.081899
C29	C31	1.386458
C30	H49	1.081799
C30	C31	1.388243
C31	H50	1.081573

Total SCF energy

	Value	Units
Total Energy	-1928.16048012	Eh
Nuclear Repulsion	3311.53302785	Eh
Electronic Energy	-5239.69350797	Eh
One Electron Energy	-9230.02582205	Eh
Two Electron Energy	3990.33231408	Eh
Potential Energy	-3849.85238679	Eh
Kinetic Energy	1921.69190668	Eh
Virial Ratio	2.00336608
Dispersion correction	-0.028360966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.05632	-13.13526	-1.07894
y	2.69837	-2.80056	-0.10219
z	-14.73827	15.35617	0.61790
μ [Debye]			3.17099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16048012	Eh
Final Single Point Energy	-1928.18884108
Nuclear Repulsion	3311.53302785	Eh
Dispersion correction	-0.028360966	Eh

Report data

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